Variational time reversal for free-energy estimation in nonequilibrium steady states

被引:0
|
作者
Rosa-Raices, Jorge L. [1 ]
Limmer, David T. [2 ,3 ,4 ]
机构
[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
[2] Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA
[3] Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA 94720 USA
[4] Kavli Energy Nanosci Inst, Berkeley, CA 94720 USA
关键词
STOCHASTIC-CONTROL; ENTROPY;
D O I
10.1103/PhysRevE.110.024120
中图分类号
O35 [流体力学]; O53 [等离子体物理学];
学科分类号
070204 ; 080103 ; 080704 ;
摘要
Studying the structure of systems in nonequilibrium steady states necessitates tools that quantify population shifts and associated deformations of equilibrium free-energy landscapes under persistent currents. Within the framework of stochastic thermodynamics, we establish a variant of the Kawasaki-Crooks equality that relates nonequilibrium free-energy corrections in overdamped Langevin systems to heat dissipation statistics along time- reversed relaxation trajectories computable with molecular simulation. Using stochastic control theory, we arrive at a general variational approach to evaluate the Kawasaki-Crooks equality and use it to estimate distribution functions of order parameters in specific models of driven and active matter, attaining substantial improvement in accuracy over simple perturbative methods.
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页数:12
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